1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid

C24H25ClN2O7S — CID 158995173

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C24H25ClN2O7S/c1-14-12-19(13-15(2)21(14)25)34-11-5-10-26-17(4)23(16(3)22(26)24(28)29)35(32,33)20-8-6-18(7-9-20)27(30)31/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29)
InChIKeyJQQPMDQMQDNKBO-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.28
Rot. Bonds9

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid (PubChem CID 158995173) has the molecular formula C24H25ClN2O7S and a molecular weight of 520.99 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid
PubChem CID158995173
Molecular FormulaC24H25ClN2O7S
Molecular Weight520.99 g/mol
Exact Mass520.11
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C24H25ClN2O7S/c1-14-12-19(13-15(2)21(14)25)34-11-5-10-26-17(4)23(16(3)22(26)24(28)29)35(32,33)20-8-6-18(7-9-20)27(30)31/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29)
InChIKeyJQQPMDQMQDNKBO-UHFFFAOYSA-N
XLogP5.28
TPSA128.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid (CID 158995173) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid is Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c2C(=O)O)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid?
The InChIKey is JQQPMDQMQDNKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O7S/c1-14-12-19(13-15(2)21(14)25)34-11-5-10-26-17(4)23(16(3)22(26)24(28)29)35(32,33)20-8-6-18(7-9-20)27(30)31/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid has a molecular weight of 520.99 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 158995173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).